1-[(4-fluorophenyl)methylsulfonyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide

C25H33FN4O3S — CID 70702727

IUPAC1-[(4-fluorophenyl)methylsulfonyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide
SMILESCN1CCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)cc2)CC1
InChIInChI=1S/C25H33FN4O3S/c1-28-14-16-29(17-15-28)24-8-4-20(5-9-24)18-27-25(31)22-10-12-30(13-11-22)34(32,33)19-21-2-6-23(26)7-3-21/h2-9,22H,10-19H2,1H3,(H,27,31)
InChIKeyLFZJXMWFUJVFFO-UHFFFAOYSA-N
MW488.63 g/mol
LogP2.44
Rot. Bonds7

About 1-[(4-fluorophenyl)methylsulfonyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide

1-[(4-fluorophenyl)methylsulfonyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 70702727) has the molecular formula C25H33FN4O3S and a molecular weight of 488.63 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methylsulfonyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methylsulfonyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide
PubChem CID70702727
Molecular FormulaC25H33FN4O3S
Molecular Weight488.63 g/mol
Exact Mass488.23
IUPAC Name1-[(4-fluorophenyl)methylsulfonyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide
SMILESCN1CCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)cc2)CC1
InChIInChI=1S/C25H33FN4O3S/c1-28-14-16-29(17-15-28)24-8-4-20(5-9-24)18-27-25(31)22-10-12-30(13-11-22)34(32,33)19-21-2-6-23(26)7-3-21/h2-9,22H,10-19H2,1H3,(H,27,31)
InChIKeyLFZJXMWFUJVFFO-UHFFFAOYSA-N
XLogP2.44
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylphenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 30392390
1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 35614544
N-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985646
1-benzylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 28636356
1-methylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 50946769
1-[(4-bromophenyl)methylsulfonyl]-N-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidine-4-carboxamide
CID 43907496
1-[(4-fluorophenyl)methylsulfonyl]-N-[(3-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide
CID 38006078
1-[(2-chlorophenyl)methylsulfonyl]-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 99958010
N-[(2R)-butan-2-yl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92802421
1-[(3-chlorophenyl)methylsulfonyl]-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 53283856
N-[(4-fluorophenyl)methyl]-4-(pyrrolidin-1-ylsulfonylmethyl)benzamide
CID 30393897
1-[(4-fluorophenyl)methylsulfonyl]-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 30391483

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methylsulfonyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide (CID 70702727) is 1-[(4-fluorophenyl)methylsulfonyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methylsulfonyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methylsulfonyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide is CN1CCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)Cc4ccc(F)cc4)CC3)cc2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methylsulfonyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is LFZJXMWFUJVFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O3S/c1-28-14-16-29(17-15-28)24-8-4-20(5-9-24)18-27-25(31)22-10-12-30(13-11-22)34(32,33)19-21-2-6-23(26)7-3-21/h2-9,22H,10-19H2,1H3,(H,27,31).
What are the key properties of 1-[(4-fluorophenyl)methylsulfonyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide?
1-[(4-fluorophenyl)methylsulfonyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 488.63 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methylsulfonyl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 70702727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).